GENERAL INFO

Title: 000256517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.70137885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6309 -1.7743 3.3061 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1628 -137.5518 -142.4701 15.1532 8.5583 -2.4012

JOB |

Energies

Energy Value Units
SCF Done: -1110.70137864 Eh
Zero-point correction 0.350059 Eh
Thermal correction to Energy 0.370818 Eh
Thermal correction to Enthalpy 0.371762 Eh
Thermal correction to Gibbs Free Energy 0.303446 Eh
Sum of electronic and zero-point Energies -1110.351319 Eh
Sum of electronic and thermal Energies -1110.330560 Eh
Sum of electronic and thermal Enthalpies -1110.329616 Eh
Sum of electronic and thermal Free Energies -1110.397932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6209 1.8071 -3.3146 9.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5169 -137.9778 -142.5809 -16.0823 -7.7511 -2.3208

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